1UGP

Crystal structure of Co-type nitrile hydratase complexed with n-butyric acid

External Resource: Annotation

Domain Annotation: SCOP/SCOPe Classification
Domain Annotation: SCOP2 Classification
Domain Annotation: ECOD Classification
Domain Annotation: CATH
Protein Family Annotation
Gene Ontology: Gene Product Annotation
InterPro: Protein Family Classification
Protein Modification Annotation

Domain Annotation: SCOP/SCOPe Classification SCOP-e Database Homepage

Chains	Domain Info	Class	Fold	Superfamily	Family	Domain	Species	Provenance Source (Version)
A	d1ugpa_	Alpha and beta proteins (a+b)	Nitrile hydratase alpha chain	Nitrile hydratase alpha chain	Nitrile hydratase alpha chain	Cobalt-containing nitrile hydratase	(Pseudonocardia thermophila ) [TaxId: 1848 ],	SCOPe (2.08)
B	d1ugpb_	All beta proteins	SH3-like barrel	Electron transport accessory proteins	Nitrile hydratase beta chain	Cobalt-containing nitrile hydratase	(Pseudonocardia thermophila ) [TaxId: 1848 ],	SCOPe (2.08)

Domain Annotation: SCOP2 Classification SCOP2 Database Homepage

Chains	Type	Family Name	Domain Identifier	Family Identifier	Provenance Source (Version)
A	SCOP2 Family	Nitrile hydratase alpha chain	8028458	4002201	SCOP2 (2022-06-29)
A	SCOP2 Superfamily	Nitrile hydratase alpha chain	8040837	3000945	SCOP2 (2022-06-29)
B	SCOP2 Family	Nitrile hydratase beta chain	8028459	4001743	SCOP2 (2022-06-29)
B	SCOP2 Superfamily	Electron transport accessory proteins	8040838	3000325	SCOP2 (2022-06-29)

Domain Annotation: ECOD Classification ECOD Database Homepage

Chains	Family Name	Domain Identifier	Architecture	Possible Homology	Homology	Topology	Family	Provenance Source (Version)
A	NHase_alpha	e1ugpA1	A: a+b complex topology	X: Nitrile hydratase alpha chain (From Topology)	H: Nitrile hydratase alpha chain (From Topology)	T: Nitrile hydratase alpha chain	F: NHase_alpha	ECOD (1.6)
B	NHase_beta_C	e1ugpB2	A: beta barrels	X: SH3	H: SH3	T: SH3	F: NHase_beta_C	ECOD (1.6)
B	NHase_beta_N	e1ugpB3	A: alpha arrays	X: Nitrile hydratase subunit beta N-termial domain (From Topology)	H: Nitrile hydratase subunit beta N-termial domain (From Topology)	T: Nitrile hydratase subunit beta N-termial domain	F: NHase_beta_N	ECOD (1.6)

Domain Annotation: CATH CATH Database Homepage

Chain	Domain	Class	Architecture	Topology	Homology	Provenance Source (Version)
A	3.90.330.10	Alpha Beta	Alpha-Beta Complex	Nitrile Hydratase	Chain A	CATH (4.3.0)
B	1.10.472.20	Mainly Alpha	Orthogonal Bundle	Cyclin A	domain 1	CATH (4.3.0)
B	2.30.30.50	Mainly Beta	Roll	SH3 type barrels.		CATH (4.3.0)

Protein Family Annotation Pfam Database Homepage

Chains	Accession	Name	Description	Comments	Source
A	PF02979	Nitrile hydratase, alpha chain (NHase_alpha)	Nitrile hydratase, alpha chain	-	Domain
B	PF02211	Nitrile hydratase beta subunit, C-terminal (NHase_beta_C)	Nitrile hydratase beta subunit, C-terminal	Nitrile hydratases (NHase) EC:4.2.1.84 are unusual metalloenzymes that catalyse the hydration of nitriles to their corresponding amides. They are used as biocatalysts in acrylamide production, one of the few commercial scale bioprocesses, as well as ...	Nitrile hydratases (NHase) EC:4.2.1.84 are unusual metalloenzymes that catalyse the hydration of nitriles to their corresponding amides. They are used as biocatalysts in acrylamide production, one of the few commercial scale bioprocesses, as well as in environmental remediation for the removal of nitriles from waste streams. Nitrile hydratases are composed of two subunits, alpha and beta, and they contain one iron atom per alpha beta unit [1]. Beta subunit consists of an N-terminal helical domain and a C-terminal SH3-like domain (represented in this entry) [2,3]. Thiocyanate hydrolase (SCNase) is a member of the NHase family, comprises alpha, beta and gamma subunits which share amino acid sequence similarities with NHase beta subunit C-terminal, beta subunit N-terminal and NHase alpha subunit, respectively [3].	Domain
B	PF21006	Nitrile hydratase beta subunit, N-terminal (NHase_beta_N)	Nitrile hydratase beta subunit, N-terminal	Nitrile hydratases (NHases) EC:4.2.1.84 are unusual metalloenzymes that catalyse the hydration of nitriles to their corresponding amides. They are used as biocatalysts in acrylamide production, one of the few commercial scale bioprocesses, as well as ...	Nitrile hydratases (NHases) EC:4.2.1.84 are unusual metalloenzymes that catalyse the hydration of nitriles to their corresponding amides. They are used as biocatalysts in acrylamide production, one of the few commercial scale bioprocesses, as well as in environmental remediation for the removal of nitriles from waste streams. Nitrile hydratases are composed of two subunits, alpha and beta, and they contain one iron atom per alpha beta unit [1]. Beta subunit consists of an N-terminal helical domain, represented in this entry, and a C-terminal SH3-like domain (Pfam:PF02211) [2,3]. Thiocyanate hydrolase (SCNase) is a member of the NHase family and comprises alpha, beta and gamma subunits, which share amino acid sequence similarities with NHase beta subunit C-terminal, beta subunit N-terminal and NHase alpha subunit, respectively [3].	Domain

Gene Ontology: Gene Product Annotation Gene Ontology Database Homepage

Chains	Polymer	Molecular Function	Biological Process	Cellular Component
A	Cobalt-containing nitrile hydratase subunit alpha	cation binding transition metal ion binding ion binding binding metal ion binding cobalt ion binding small molecule binding hydro-lyase activity lyase activity catalytic activity carbon-oxygen lyase activity nitrile hydratase activity indole-3-acetonitrile nitrile hydratase activity	catabolic process nitrile catabolic process metabolic process cellular process nitrile metabolic process	-
B	Cobalt-containing nitrile hydratase subunit beta	hydro-lyase activity lyase activity catalytic activity carbon-oxygen lyase activity nitrile hydratase activity indole-3-acetonitrile nitrile hydratase activity cation binding transition metal ion binding ion binding binding metal ion binding small molecule binding	catabolic process nitrile catabolic process metabolic process cellular process nitrile metabolic process	-

InterPro: Protein Family Classification InterPro Database Homepage

Chains	Accession	Name	Type
A	IPR004232	Nitrile hydratase alpha/Thiocyanate hydrolase gamma	Domain
A	IPR036648	Nitrile hydratase alpha /Thiocyanate hydrolase gamma superfamily	Homologous Superfamily
A	IPR018141	Nitrile hydratase, alpha subunit	Family
A	IPR023900	Nitrile hydratase alpha subunit /Thiocyanate hydrolase gamma subunit	Family
B	IPR003168	Nitrile hydratase, beta subunit	Family
B	IPR049054	Nitrile hydratase beta subunit-like, N-terminal domain	Domain
B	IPR008990	Electron transport accessory-like domain superfamily	Homologous Superfamily
B	IPR042262	Nitrile hydratase beta subunit, N-terminal	Homologous Superfamily
B	IPR024690	Nitrile hydratase beta subunit domain	Domain

Protein Modification Annotation

Modified Residue(s)
Chain	Residue(s)	Description
A	CSD	Parent Component: CYS RESID: AA0262 PSI-MOD : L-cysteine sulfinic acid MOD:00267
A	CSO	Parent Component: CYS RESID: AA0262 , AA0205 PSI-MOD : L-cysteine sulfinic acid MOD:00267 , L-cysteine sulfenic acid MOD:00210

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.